3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide

C23H19BrClFN2O3 — CID 26166839

IUPAC3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C23H19BrClFN2O3/c1-2-10-31-21-9-6-15(12-18(21)24)23(30)27-16-5-3-4-14(11-16)22(29)28-17-7-8-20(26)19(25)13-17/h3-9,11-13H,2,10H2,1H3,(H,27,30)(H,28,29)
InChIKeyRSRIJINAISDTGH-UHFFFAOYSA-N
MW505.77 g/mol
LogP6.53
Rot. Bonds7

About 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide

3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide (PubChem CID 26166839) has the molecular formula C23H19BrClFN2O3 and a molecular weight of 505.77 g/mol. Its IUPAC name is 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
PubChem CID26166839
Molecular FormulaC23H19BrClFN2O3
Molecular Weight505.77 g/mol
Exact Mass504.03
IUPAC Name3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C23H19BrClFN2O3/c1-2-10-31-21-9-6-15(12-18(21)24)23(30)27-16-5-3-4-14(11-16)22(29)28-17-7-8-20(26)19(25)13-17/h3-9,11-13H,2,10H2,1H3,(H,27,30)(H,28,29)
InChIKeyRSRIJINAISDTGH-UHFFFAOYSA-N
XLogP6.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
CID 4955807
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide (CID 26166839) is 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide?
The InChIKey is RSRIJINAISDTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClFN2O3/c1-2-10-31-21-9-6-15(12-18(21)24)23(30)27-16-5-3-4-14(11-16)22(29)28-17-7-8-20(26)19(25)13-17/h3-9,11-13H,2,10H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide?
3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide has a molecular weight of 505.77 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide is sourced from PubChem (CID 26166839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).